N-[2-benzyl-3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]furan-2-carboxamide

C27H20ClN3O3 — CID 1174108

IUPACN-[2-benzyl-3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]furan-2-carboxamide
SMILESO=C(Nc1ccc2nc(Cc3ccccc3)n(Cc3ccc(Cl)cc3)c(=O)c2c1)c1ccco1
InChIInChI=1S/C27H20ClN3O3/c28-20-10-8-19(9-11-20)17-31-25(15-18-5-2-1-3-6-18)30-23-13-12-21(16-22(23)27(31)33)29-26(32)24-7-4-14-34-24/h1-14,16H,15,17H2,(H,29,32)
InChIKeyWBADNUPZEZTDLA-UHFFFAOYSA-N
MW469.93 g/mol
LogP5.53
Rot. Bonds6

About N-[2-benzyl-3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]furan-2-carboxamide

N-[2-benzyl-3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]furan-2-carboxamide (PubChem CID 1174108) has the molecular formula C27H20ClN3O3 and a molecular weight of 469.93 g/mol. Its IUPAC name is N-[2-benzyl-3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-benzyl-3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]furan-2-carboxamide
PubChem CID1174108
Molecular FormulaC27H20ClN3O3
Molecular Weight469.93 g/mol
Exact Mass469.12
IUPAC NameN-[2-benzyl-3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]furan-2-carboxamide
SMILESO=C(Nc1ccc2nc(Cc3ccccc3)n(Cc3ccc(Cl)cc3)c(=O)c2c1)c1ccco1
InChIInChI=1S/C27H20ClN3O3/c28-20-10-8-19(9-11-20)17-31-25(15-18-5-2-1-3-6-18)30-23-13-12-21(16-22(23)27(31)33)29-26(32)24-7-4-14-34-24/h1-14,16H,15,17H2,(H,29,32)
InChIKeyWBADNUPZEZTDLA-UHFFFAOYSA-N
XLogP5.53
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.93
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-benzyl-3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]furan-2-carboxamide?
The IUPAC name of N-[2-benzyl-3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]furan-2-carboxamide (CID 1174108) is N-[2-benzyl-3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]furan-2-carboxamide.
What is the SMILES notation for N-[2-benzyl-3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]furan-2-carboxamide?
The canonical SMILES for N-[2-benzyl-3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]furan-2-carboxamide is O=C(Nc1ccc2nc(Cc3ccccc3)n(Cc3ccc(Cl)cc3)c(=O)c2c1)c1ccco1.
What is the InChIKey of N-[2-benzyl-3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]furan-2-carboxamide?
The InChIKey is WBADNUPZEZTDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O3/c28-20-10-8-19(9-11-20)17-31-25(15-18-5-2-1-3-6-18)30-23-13-12-21(16-22(23)27(31)33)29-26(32)24-7-4-14-34-24/h1-14,16H,15,17H2,(H,29,32).
What are the key properties of N-[2-benzyl-3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]furan-2-carboxamide?
N-[2-benzyl-3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]furan-2-carboxamide has a molecular weight of 469.93 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzyl-3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-6-yl]furan-2-carboxamide is sourced from PubChem (CID 1174108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).